4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid

C20H24N2O3 — CID 122021066

IUPAC4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
SMILESCc1ccc(CC(C)N(C)C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-14-4-6-16(7-5-14)12-15(2)22(3)20(25)21-13-17-8-10-18(11-9-17)19(23)24/h4-11,15H,12-13H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyFJZJBXCGYXFQLE-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.47
Rot. Bonds6

About 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid

4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid (PubChem CID 122021066) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
PubChem CID122021066
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid
SMILESCc1ccc(CC(C)N(C)C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-14-4-6-16(7-5-14)12-15(2)22(3)20(25)21-13-17-8-10-18(11-9-17)19(23)24/h4-11,15H,12-13H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyFJZJBXCGYXFQLE-UHFFFAOYSA-N
XLogP3.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912
4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020841
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 165361906
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122020728
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
CID 122017579

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid (CID 122021066) is 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid is Cc1ccc(CC(C)N(C)C(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid?
The InChIKey is FJZJBXCGYXFQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-4-6-16(7-5-14)12-15(2)22(3)20(25)21-13-17-8-10-18(11-9-17)19(23)24/h4-11,15H,12-13H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid?
4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122021066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).